CID 135600400

21506-68-3

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC1=C(C(=O)NC(=N1)C2=CC=CC=C2)CCC(=O)O
InChI
InChI=1S/C14H14N2O3/c1-9-11(7-8-12(17)18)14(19)16-13(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
InChIKey
AZSDDFMVTLSDGY-UHFFFAOYSA-N
Compound name
3-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.10043 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 157.6
[M+Na]+ 281.08965 166.2
[M-H]- 257.09315 159.5
[M+NH4]+ 276.13425 170.3
[M+K]+ 297.06359 161.1
[M+H-H2O]+ 241.09769 149.2
[M+HCOO]- 303.09863 176.2
[M+CH3COO]- 317.11428 191.4
[M+Na-2H]- 279.07510 161.4
[M]+ 258.09988 157.4
[M]- 258.10098 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe